4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one

C36H40F2N8O4 — CID 22875876

About 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one

4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one (PubChem CID 22875876) has the molecular formula C36H40F2N8O4 and a molecular weight of 686.76 g/mol. Its IUPAC name is 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one
• PubChem CID: 22875876
• Molecular Formula: C36H40F2N8O4
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.31
• IUPAC Name: 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one
• SMILES: C[C@H](CCO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C36H40F2N8O4/c1-26(12-17-47)46-35(48)45(25-41-46)31-5-3-29(4-6-31)42-13-15-43(16-14-42)30-7-9-32(10-8-30)49-20-27-19-36(50-21-27,22-44-24-39-23-40-44)33-11-2-28(37)18-34(33)38/h2-11,18,23-27,47H,12-17,19-22H2,1H3/t26-,27+,36-/m1/s1
• InChIKey: FORAJSMFCBTOQT-IGHHUVOLSA-N
• XLogP: 4.18
• TPSA: 115.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one (CID 22875876) is 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one is C[C@H](CCO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one?

The InChIKey is FORAJSMFCBTOQT-IGHHUVOLSA-N. The full InChI is InChI=1S/C36H40F2N8O4/c1-26(12-17-47)46-35(48)45(25-41-46)31-5-3-29(4-6-31)42-13-15-43(16-14-42)30-7-9-32(10-8-30)49-20-27-19-36(50-21-27,22-44-24-39-23-40-44)33-11-2-28(37)18-34(33)38/h2-11,18,23-27,47H,12-17,19-22H2,1H3/t26-,27+,36-/m1/s1.

What are the key properties of 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one?

4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 686.76 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2R)-4-hydroxybutan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 22875876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).